2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide

C22H40IN5O2S — CID 111990432

IUPAC2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N(CC)CC)NC1CCN(Cc2cccc(C)c2)CC1.I
InChIInChI=1S/C22H39N5O2S.HI/c1-5-23-22(24-13-16-30(28,29)27(6-2)7-3)25-21-11-14-26(15-12-21)18-20-10-8-9-19(4)17-20;/h8-10,17,21H,5-7,11-16,18H2,1-4H3,(H2,23,24,25);1H
InChIKeySIGWVEBCBCAPFG-UHFFFAOYSA-N
MW565.57 g/mol
LogP2.80
Rot. Bonds10

About 2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide

2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111990432) has the molecular formula C22H40IN5O2S and a molecular weight of 565.57 g/mol. Its IUPAC name is 2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide
PubChem CID111990432
Molecular FormulaC22H40IN5O2S
Molecular Weight565.57 g/mol
Exact Mass565.19
IUPAC Name2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N(CC)CC)NC1CCN(Cc2cccc(C)c2)CC1.I
InChIInChI=1S/C22H39N5O2S.HI/c1-5-23-22(24-13-16-30(28,29)27(6-2)7-3)25-21-11-14-26(15-12-21)18-20-10-8-9-19(4)17-20;/h8-10,17,21H,5-7,11-16,18H2,1-4H3,(H2,23,24,25);1H
InChIKeySIGWVEBCBCAPFG-UHFFFAOYSA-N
XLogP2.80
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111548912
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110987534
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 111990459
2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine
CID 111989953
1-cyclopentyl-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine
CID 111759533
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 111992403
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 111992407
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine
CID 110986864
1-ethyl-2-[2-(3-methylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916239
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110987226

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide (CID 111990432) is 2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)N(CC)CC)NC1CCN(Cc2cccc(C)c2)CC1.I.
What is the InChIKey of 2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is SIGWVEBCBCAPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2S.HI/c1-5-23-22(24-13-16-30(28,29)27(6-2)7-3)25-21-11-14-26(15-12-21)18-20-10-8-9-19(4)17-20;/h8-10,17,21H,5-7,11-16,18H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide?
2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 565.57 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111990432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).